Vibrational Frequencies calculated at B3LYP/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3681 |
3559 |
27.81 |
|
|
|
2 |
A |
3574 |
3454 |
21.08 |
|
|
|
3 |
A |
3156 |
3051 |
1.33 |
|
|
|
4 |
A |
3108 |
3005 |
12.66 |
|
|
|
5 |
A |
3067 |
2965 |
23.41 |
|
|
|
6 |
A |
3044 |
2942 |
46.17 |
|
|
|
7 |
A |
3002 |
2902 |
71.12 |
|
|
|
8 |
A |
2976 |
2877 |
68.09 |
|
|
|
9 |
A |
1750 |
1692 |
407.21 |
|
|
|
10 |
A |
1628 |
1574 |
130.12 |
|
|
|
11 |
A |
1540 |
1489 |
63.02 |
|
|
|
12 |
A |
1511 |
1461 |
10.67 |
|
|
|
13 |
A |
1503 |
1453 |
9.21 |
|
|
|
14 |
A |
1502 |
1451 |
15.08 |
|
|
|
15 |
A |
1480 |
1431 |
45.76 |
|
|
|
16 |
A |
1438 |
1390 |
8.60 |
|
|
|
17 |
A |
1424 |
1377 |
171.17 |
|
|
|
18 |
A |
1291 |
1248 |
44.08 |
|
|
|
19 |
A |
1270 |
1228 |
37.52 |
|
|
|
20 |
A |
1172 |
1133 |
2.88 |
|
|
|
21 |
A |
1131 |
1093 |
2.54 |
|
|
|
22 |
A |
1099 |
1062 |
56.11 |
|
|
|
23 |
A |
1083 |
1047 |
18.65 |
|
|
|
24 |
A |
1024 |
990 |
33.26 |
|
|
|
25 |
A |
776 |
750 |
39.58 |
|
|
|
26 |
A |
767 |
741 |
2.23 |
|
|
|
27 |
A |
600 |
580 |
15.65 |
|
|
|
28 |
A |
560 |
542 |
164.68 |
|
|
|
29 |
A |
515 |
498 |
6.70 |
|
|
|
30 |
A |
435 |
420 |
34.27 |
|
|
|
31 |
A |
392 |
379 |
14.78 |
|
|
|
32 |
A |
317 |
307 |
11.26 |
|
|
|
33 |
A |
191 |
185 |
3.71 |
|
|
|
34 |
A |
145 |
141 |
1.76 |
|
|
|
35 |
A |
129 |
124 |
3.74 |
|
|
|
36 |
A |
92 |
89 |
2.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26187.0 cm
-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 25312.3 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.156 |
|
|
0.360 |
2 |
O |
-0.388 |
|
|
-0.553 |
3 |
C |
0.260 |
|
|
0.570 |
4 |
N |
-0.073 |
|
|
0.029 |
5 |
H |
0.144 |
|
|
0.316 |
6 |
N |
-0.271 |
|
|
-0.781 |
7 |
H |
0.087 |
|
|
0.112 |
8 |
H |
0.083 |
|
|
0.105 |
9 |
H |
0.131 |
|
|
0.139 |
10 |
C |
-0.205 |
|
|
-0.333 |
11 |
H |
0.086 |
|
|
0.087 |
12 |
H |
0.098 |
|
|
0.118 |
13 |
H |
0.098 |
|
|
0.106 |
14 |
C |
-0.207 |
|
|
-0.274 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.803 |
3.362 |
0.991 |
3.942 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-1.839 |
3.358 |
1.020 |
3.962 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.159 |
4.841 |
1.942 |
y |
4.841 |
-37.873 |
1.150 |
z |
1.942 |
1.150 |
-37.706 |
|
Traceless |
| x | y | z |
x |
3.630 |
4.841 |
1.942 |
y |
4.841 |
-1.941 |
1.150 |
z |
1.942 |
1.150 |
-1.690 |
|
Polar |
3z2-r2 | -3.380 |
x2-y2 | 3.714 |
xy | 4.841 |
xz | 1.942 |
yz | 1.150 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.747 |
-0.008 |
-0.019 |
y |
-0.008 |
8.995 |
0.154 |
z |
-0.019 |
0.154 |
6.082 |
<r2> (average value of r
2) Å
2
<r2> |
166.015 |
(<r2>)1/2 |
12.885 |